Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:33:51 UTC
Update Date2022-03-07 02:54:55 UTC
HMDB IDHMDB0036426
Secondary Accession Numbers
  • HMDB36426
Metabolite Identification
Common NameButyl undecylenate
DescriptionButyl undecylenate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Butyl undecylenate.
Structure
Data?1563862873
Synonyms
ValueSource
Butyl undecylenic acidGenerator
10-Undecenoic acid, butyl esterHMDB
Butyl 10-undecenoateHMDB
Butyl 10-undecylenateHMDB
FEMA 2216HMDB
N-Butyl 10-undecenoateHMDB
N-Butyl undecylenateHMDB
Butyl 10-undecenoic acidGenerator
Chemical FormulaC15H28O2
Average Molecular Weight240.3816
Monoisotopic Molecular Weight240.20893014
IUPAC Namebutyl undec-10-enoate
Traditional Namebutyl undec-10-enoate
CAS Registry Number109-42-2
SMILES
CCCCOC(=O)CCCCCCCCC=C
InChI Identifier
InChI=1S/C15H28O2/c1-3-5-7-8-9-10-11-12-13-15(16)17-14-6-4-2/h3H,1,4-14H2,2H3
InChI KeyGRAORJFMGCQWRN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point249.00 to 254.00 °C. @ 756.00 mm HgThe Good Scents Company Information System
Water Solubility0.16 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.981 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0005 g/LALOGPS
logP5.71ALOGPS
logP5.2ChemAxon
logS-5.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity72.77 m³·mol⁻¹ChemAxon
Polarizability31.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+160.31631661259
DarkChem[M-H]-159.38831661259
DeepCCS[M+H]+168.47730932474
DeepCCS[M-H]-164.66230932474
DeepCCS[M-2H]-201.64130932474
DeepCCS[M+Na]+177.42930932474
AllCCS[M+H]+166.432859911
AllCCS[M+H-H2O]+163.232859911
AllCCS[M+NH4]+169.432859911
AllCCS[M+Na]+170.332859911
AllCCS[M-H]-165.932859911
AllCCS[M+Na-2H]-167.132859911
AllCCS[M+HCOO]-168.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Butyl undecylenateCCCCOC(=O)CCCCCCCCC=C1984.2Standard polar33892256
Butyl undecylenateCCCCOC(=O)CCCCCCCCC=C1622.7Standard non polar33892256
Butyl undecylenateCCCCOC(=O)CCCCCCCCC=C1683.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Butyl undecylenate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a71-8900000000-e5c5bace40a00b82585c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl undecylenate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl undecylenate 10V, Positive-QTOFsplash10-0006-1490000000-d34773ce2ef4f359a0ae2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl undecylenate 20V, Positive-QTOFsplash10-0693-7920000000-205f8500d330842ec6b62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl undecylenate 40V, Positive-QTOFsplash10-0a4l-9100000000-726a0400553bd0a6b5712016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl undecylenate 10V, Negative-QTOFsplash10-00kr-1890000000-cc9dd2d450f2278111212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl undecylenate 20V, Negative-QTOFsplash10-00m0-2910000000-06ecb5b89dffc83e79002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl undecylenate 40V, Negative-QTOFsplash10-0ap3-9700000000-dd3eb5f45404f63e86f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl undecylenate 10V, Negative-QTOFsplash10-000i-0190000000-78ac31604eaa7d0544d52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl undecylenate 20V, Negative-QTOFsplash10-00kr-1960000000-51f2603eb36505a26c852021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl undecylenate 40V, Negative-QTOFsplash10-066r-5900000000-53af88ad5a5d5fbe34c52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl undecylenate 10V, Positive-QTOFsplash10-0006-9870000000-25aa2065b0a74f2f12f92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl undecylenate 20V, Positive-QTOFsplash10-0a4i-9100000000-881127c36f1e9e28e2912021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl undecylenate 40V, Positive-QTOFsplash10-0a4i-9000000000-992fcb897a065882ff892021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015313
KNApSAcK IDC00015223
Chemspider ID54986
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61027
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1002261
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.